1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine

C15H14N2O4S — CID 3833739

IUPAC1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O4S/c1-11-2-8-14(9-3-11)22(20,21)16-10-15(16)12-4-6-13(7-5-12)17(18)19/h2-9,15H,10H2,1H3
InChIKeyKBNDEGGNKFKUEN-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.65
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine

1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine (PubChem CID 3833739) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine
PubChem CID3833739
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O4S/c1-11-2-8-14(9-3-11)22(20,21)16-10-15(16)12-4-6-13(7-5-12)17(18)19/h2-9,15H,10H2,1H3
InChIKeyKBNDEGGNKFKUEN-UHFFFAOYSA-N
XLogP2.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine (CID 3833739) is 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine is Cc1ccc(S(=O)(=O)N2CC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine?
The InChIKey is KBNDEGGNKFKUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-11-2-8-14(9-3-11)22(20,21)16-10-15(16)12-4-6-13(7-5-12)17(18)19/h2-9,15H,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine?
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine has a molecular weight of 318.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)aziridine is sourced from PubChem (CID 3833739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).